GENERAL INFO

Title: 000015239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 F 1 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1501.35643997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2408 -0.6145 -1.2074 2.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3961 -120.9099 -101.7375 -1.5640 -6.4326 -2.2084

JOB |

Energies

Energy Value Units
SCF Done: -1501.35646454 Eh
Zero-point correction 0.228441 Eh
Thermal correction to Energy 0.244282 Eh
Thermal correction to Enthalpy 0.245226 Eh
Thermal correction to Gibbs Free Energy 0.181063 Eh
Sum of electronic and zero-point Energies -1501.128023 Eh
Sum of electronic and thermal Energies -1501.112183 Eh
Sum of electronic and thermal Enthalpies -1501.111239 Eh
Sum of electronic and thermal Free Energies -1501.175401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0717 -0.7956 1.3900 2.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6655 -120.4461 -100.5414 3.4801 -6.5503 0.8884

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